1-[(4-iodophenyl)methyl]piperidine

• ChemBase ID: 88016
• Molecular Formular: C12H16IN
• Molecular Mass: 301.16661
• Monoisotopic Mass: 301.03274752
• SMILES: N1(Cc2ccc(cc2)I)CCCCC1
• Canonical SMILES: Ic1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C12H16IN/c13-12-6-4-11(5-7-12)10-14-8-2-1-3-9-14/h4-7H,1-3,8-10H2
• InChIKey: UBTQOFNYBSZILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-iodophenyl)methyl]piperidine
• IUPAC Traditional name: 1-[(4-iodophenyl)methyl]piperidine
• Synonyms: 1-(4-Iodobenzyl)piperidine

Database IDs

• CAS Number: 651022-26-3
• MDL Number: MFCD06797859
• PubChem SID: 162075056
• PubChem CID: 7537600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1358137
• LogD (pH = 7.4): 3.533352
• Log P: 3.6939533
• Molar Refractivity: 70.1052 cm^3
• Polarizability: 27.162115 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%